4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6,7-dimethoxyquinoline-3-carbonyl]-N-ethylpiperazine-1-carboxamide

C26H35N5O6 — CID 142581585

IUPAC4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6,7-dimethoxyquinoline-3-carbonyl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(C(=O)c2cnc3cc(OC)c(OC)cc3c2N2CCC3(CC2)OCCO3)CC1
InChIInChI=1S/C26H35N5O6/c1-4-27-25(33)31-11-9-30(10-12-31)24(32)19-17-28-20-16-22(35-3)21(34-2)15-18(20)23(19)29-7-5-26(6-8-29)36-13-14-37-26/h15-17H,4-14H2,1-3H3,(H,27,33)
InChIKeyXJJNJMBWGJSOJF-UHFFFAOYSA-N
MW513.60 g/mol
LogP2.08
Rot. Bonds5

About 4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6,7-dimethoxyquinoline-3-carbonyl]-N-ethylpiperazine-1-carboxamide

4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6,7-dimethoxyquinoline-3-carbonyl]-N-ethylpiperazine-1-carboxamide (PubChem CID 142581585) has the molecular formula C26H35N5O6 and a molecular weight of 513.60 g/mol. Its IUPAC name is 4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6,7-dimethoxyquinoline-3-carbonyl]-N-ethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6,7-dimethoxyquinoline-3-carbonyl]-N-ethylpiperazine-1-carboxamide
PubChem CID142581585
Molecular FormulaC26H35N5O6
Molecular Weight513.60 g/mol
Exact Mass513.26
IUPAC Name4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6,7-dimethoxyquinoline-3-carbonyl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(C(=O)c2cnc3cc(OC)c(OC)cc3c2N2CCC3(CC2)OCCO3)CC1
InChIInChI=1S/C26H35N5O6/c1-4-27-25(33)31-11-9-30(10-12-31)24(32)19-17-28-20-16-22(35-3)21(34-2)15-18(20)23(19)29-7-5-26(6-8-29)36-13-14-37-26/h15-17H,4-14H2,1-3H3,(H,27,33)
InChIKeyXJJNJMBWGJSOJF-UHFFFAOYSA-N
XLogP2.08
TPSA105.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6,7-dimethoxyquinoline-3-carbonyl]-N-ethylpiperazine-1-carboxamide?
The IUPAC name of 4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6,7-dimethoxyquinoline-3-carbonyl]-N-ethylpiperazine-1-carboxamide (CID 142581585) is 4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6,7-dimethoxyquinoline-3-carbonyl]-N-ethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6,7-dimethoxyquinoline-3-carbonyl]-N-ethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6,7-dimethoxyquinoline-3-carbonyl]-N-ethylpiperazine-1-carboxamide is CCNC(=O)N1CCN(C(=O)c2cnc3cc(OC)c(OC)cc3c2N2CCC3(CC2)OCCO3)CC1.
What is the InChIKey of 4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6,7-dimethoxyquinoline-3-carbonyl]-N-ethylpiperazine-1-carboxamide?
The InChIKey is XJJNJMBWGJSOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O6/c1-4-27-25(33)31-11-9-30(10-12-31)24(32)19-17-28-20-16-22(35-3)21(34-2)15-18(20)23(19)29-7-5-26(6-8-29)36-13-14-37-26/h15-17H,4-14H2,1-3H3,(H,27,33).
What are the key properties of 4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6,7-dimethoxyquinoline-3-carbonyl]-N-ethylpiperazine-1-carboxamide?
4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6,7-dimethoxyquinoline-3-carbonyl]-N-ethylpiperazine-1-carboxamide has a molecular weight of 513.60 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6,7-dimethoxyquinoline-3-carbonyl]-N-ethylpiperazine-1-carboxamide is sourced from PubChem (CID 142581585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).